LAMMPS (27 Nov 2018)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
  using 1 OpenMP thread(s) per MPI task
variable	sname index h_molecule

units 		real
newton		on
boundary        p p p
processors      1 * *


atom_style	wavepacket

read_data  	data.${sname}
read_data  	data.h_molecule
  orthogonal box = (-0.529177 -0.529177 -0.529177) to (0.529177 0.529177 0.529177)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  4 atoms

#neighbor        2.0 nsq

pair_style      awpmd/cut -1. hartree ermscale 0.99 free flex_press
pair_coeff 	    * *



timestep        0.001

fix             1 all nve/awpmd

comm_modify	vel yes

compute         energies all pair awpmd/cut
variable        eke equal c_energies[1]
variable        epauli equal c_energies[2]
variable        estatics equal c_energies[3]
variable        errestrain equal c_energies[4]

compute         peratom all stress/atom NULL
compute         p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
variable        press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

thermo          1
thermo_style    custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press

run 		10
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.52918
  ghost atom cutoff = 2.52918
  binsize = 1.26459, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair awpmd/cut, perpetual
      attributes: half, newton off
      pair build: half/bin/newtoff
      stencil: half/bin/3d/newtoff
      bin: standard
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:933)
Per MPI rank memory allocation (min/avg/max) = 5.172 | 5.234 | 5.422 Mbytes
Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press 
       0    30358.159    30358.159            0     39537.73 -1.5916157e-12   -9179.5713            0            0 1.3475994e+09           -0 
       1    30360.982    30360.981 0.0009272222    39540.638 -1.1368684e-12   -9179.6571            0   0.10368794 1.3476263e+09    35.753932 
       2    67459.392    67459.388 0.0037086548     80559.71 6.5938366e-12   -13100.322            0   0.41472561 2.8534514e+09     143.0067 
       3    3732209.2    3732209.2 0.0041861902    3822452.2 -3.1604941e-11   -90242.984            0   0.46812669 1.4561246e+11    161.42059 
       4    2482974.7    2482961.9    12.860712    2489531.2 -2.2896529e-10   -6569.2968            0    1438.1675 -6.5458119e+08    495912.44 
       5    2472238.2    2472223.2    14.933049    2471015.7 -1.6120794e-10    1207.5188            0    1669.9095   -324992.65     575822.3 
       6    2482233.1    2482218.1    14.933057    2488321.7 -2.0691004e-11   -6103.5677            0    1669.9104 -5.5786438e+08    575822.62 
       7    2473498.5    2473479.8     18.61401    2472272.3 1.459739e-10    1207.5167            0    2081.5382   -183348.11    717761.12 
       8    2481621.3    2481602.6    18.614019    2487299.1 7.0258466e-11   -5696.4589            0    2081.5393 -4.7962801e+08    717761.48 
       9    2474506.2    2474482.2    24.021181    2473274.7 2.1395863e-10     1207.508            0    2686.2029    24318.554    926263.07 
      10    2480376.3    2480352.2    24.021192      2485505 -8.5719876e-11   -5152.7478            0    2686.2041 -3.8355089e+08    926263.48 
Loop time of 0.00267726 on 4 procs for 10 steps with 4 atoms

Performance: 0.323 ns/day, 74.368 hours/ns, 3735.160 timesteps/s
91.1% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.00011826 | 0.00027376 | 0.00073862 |   0.0 | 10.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00080514 | 0.0011864  | 0.001574   |   0.9 | 44.31
Output  | 0.00094914 | 0.0011944  | 0.0017326  |   0.9 | 44.61
Modify  | 3.3379e-06 | 4.4703e-06 | 6.1989e-06 |   0.0 |  0.17
Other   |            | 1.824e-05  |            |       |  0.68

Nlocal:    1 ave 4 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:    599 ave 600 max 596 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:    241.5 ave 966 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 966
Ave neighs/atom = 241.5
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00
